aklaviketone

Properties Image MNX_ID MNXM7037 reference chebi:77994 formula C22H17O8 global charge -1 mol weight 409.37 InChIKey MHAXMIHGEZOCTQ-HTAPYJJXSA-M InChI InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/p-1/t17-,22+/m0/s1 SMILES CC[C@@]1(O)CC(=O)C2=C(C=C3C(=O)C4=C(C(=O)C3=C2[O-])C(O)=CC=C4)[C@H]1C(=O)OC MNX internals InChI (mnx) InChI=1/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1 SMILES (mnx) [CH3:1][CH2:3][C@@:22]1([OH:29])[CH2:8][C:13](=[O:24])[C:15]2=[C:10]([CH:7]=[C:11]3[C:16](=[C:20]2[OH:27])[C:19](=[O:26])[C:14]2=[C:9]([CH:5]=[CH:4][CH:6]=[C:12]2[OH:23])[C:18]3=[O:25])[C@H:17]1[C:21](=[O:28])[O:30][CH3:2]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0